19-chloro-5-methyl-8,13,15-triazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one

C21H14ClN3O — CID 122212018

IUPAC19-chloro-5-methyl-8,13,15-triazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one
SMILESCC1CC(=O)c2c(nc3ccc4ncn5c6ccc(Cl)cc6c2c3c45)C1
InChIInChI=1S/C21H14ClN3O/c1-10-6-15-19(17(26)7-10)18-12-8-11(22)2-5-16(12)25-9-23-14-4-3-13(24-15)20(18)21(14)25/h2-5,8-10H,6-7H2,1H3
InChIKeyKKZJZYXBTMBNGF-UHFFFAOYSA-N
MW359.82 g/mol
LogP5.05
Rot. Bonds

About 19-chloro-5-methyl-8,13,15-triazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one

19-chloro-5-methyl-8,13,15-triazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one (PubChem CID 122212018) has the molecular formula C21H14ClN3O and a molecular weight of 359.82 g/mol. Its IUPAC name is 19-chloro-5-methyl-8,13,15-triazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one.

Molecular Properties

Compound Name19-chloro-5-methyl-8,13,15-triazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one
PubChem CID122212018
Molecular FormulaC21H14ClN3O
Molecular Weight359.82 g/mol
Exact Mass359.08
IUPAC Name19-chloro-5-methyl-8,13,15-triazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one
SMILESCC1CC(=O)c2c(nc3ccc4ncn5c6ccc(Cl)cc6c2c3c45)C1
InChIInChI=1S/C21H14ClN3O/c1-10-6-15-19(17(26)7-10)18-12-8-11(22)2-5-16(12)25-9-23-14-4-3-13(24-15)20(18)21(14)25/h2-5,8-10H,6-7H2,1H3
InChIKeyKKZJZYXBTMBNGF-UHFFFAOYSA-N
XLogP5.05
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.82
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 19-chloro-5-methyl-8,13,15-triazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-chloro-5-methyl-8,13,15-triazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one?
The IUPAC name of 19-chloro-5-methyl-8,13,15-triazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one (CID 122212018) is 19-chloro-5-methyl-8,13,15-triazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one.
What is the SMILES notation for 19-chloro-5-methyl-8,13,15-triazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one?
The canonical SMILES for 19-chloro-5-methyl-8,13,15-triazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one is CC1CC(=O)c2c(nc3ccc4ncn5c6ccc(Cl)cc6c2c3c45)C1.
What is the InChIKey of 19-chloro-5-methyl-8,13,15-triazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one?
The InChIKey is KKZJZYXBTMBNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O/c1-10-6-15-19(17(26)7-10)18-12-8-11(22)2-5-16(12)25-9-23-14-4-3-13(24-15)20(18)21(14)25/h2-5,8-10H,6-7H2,1H3.
What are the key properties of 19-chloro-5-methyl-8,13,15-triazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one?
19-chloro-5-methyl-8,13,15-triazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one has a molecular weight of 359.82 g/mol, XLogP of 5.05, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-chloro-5-methyl-8,13,15-triazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one is sourced from PubChem (CID 122212018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).